PubChemLite - Chembl88418 (C28H32O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)OC(=O)C)OC(=O)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C28H32O7/c1-14-7-21(30)33-23-19(14)5-6-20-22(23)24(25(32-15(2)29)27(3,4)35-20)34-26(31)28-11-16-8-17(12-28)10-18(9-16)13-28/h5-7,16-18,24-25H,8-13H2,1-4H3/t16?,17?,18?,24-,25-,28?/m1/s1

InChIKey

GLXSKANVLMPMOM-NRFJWFARSA-N

Compound name

[(9R,10R)-9-acetyloxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] adamantane-1-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	481.22208	204.5
[M+Na]+	503.20402	205.4
[M-H]-	479.20752	204.2
[M+NH4]+	498.24862	218.7
[M+K]+	519.17796	205.1
[M+H-H2O]+	463.21206	191.2
[M+HCOO]-	525.21300	200.2
[M+CH3COO]-	539.22865	208.4
[M+Na-2H]-	501.18947	209.9
[M]+	480.21425	209.5
[M]-	480.21535	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.22208

204.5

[M+Na]+

503.20402

205.4

[M-H]-

479.20752

204.2

[M+NH4]+

498.24862

218.7

[M+K]+

519.17796

205.1

[M+H-H2O]+

463.21206

191.2

[M+HCOO]-

525.21300

200.2

[M+CH3COO]-

539.22865

208.4

[M+Na-2H]-

501.18947

209.9

[M]+

480.21425

209.5

[M]-

480.21535

209.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl88418

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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